tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate

C17H25IN2O2 — CID 103695645

IUPACtert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1Nc1ccc(I)cc1
InChIInChI=1S/C17H25IN2O2/c1-17(2,3)22-16(21)19-11-12-5-4-6-15(12)20-14-9-7-13(18)8-10-14/h7-10,12,15,20H,4-6,11H2,1-3H3,(H,19,21)
InChIKeyNJFGOQKCBXNPCR-UHFFFAOYSA-N
MW416.30 g/mol
LogP4.40
Rot. Bonds4

About tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate

tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate (PubChem CID 103695645) has the molecular formula C17H25IN2O2 and a molecular weight of 416.30 g/mol. Its IUPAC name is tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate
PubChem CID103695645
Molecular FormulaC17H25IN2O2
Molecular Weight416.30 g/mol
Exact Mass416.10
IUPAC Nametert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC1Nc1ccc(I)cc1
InChIInChI=1S/C17H25IN2O2/c1-17(2,3)22-16(21)19-11-12-5-4-6-15(12)20-14-9-7-13(18)8-10-14/h7-10,12,15,20H,4-6,11H2,1-3H3,(H,19,21)
InChIKeyNJFGOQKCBXNPCR-UHFFFAOYSA-N
XLogP4.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.30
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate (CID 103695645) is tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCC1Nc1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate?
The InChIKey is NJFGOQKCBXNPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IN2O2/c1-17(2,3)22-16(21)19-11-12-5-4-6-15(12)20-14-9-7-13(18)8-10-14/h7-10,12,15,20H,4-6,11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate?
tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate has a molecular weight of 416.30 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(4-iodoanilino)cyclopentyl]methyl]carbamate is sourced from PubChem (CID 103695645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).